Mrv1652303302020372D          

 63 62  0  0  1  0            999 V2000
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   14.8586   -9.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1440   -8.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0020   -9.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5730  -10.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4295   -7.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7178   -8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4324   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0006  -15.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2861  -15.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0033   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1468   -8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0006  -14.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2861  -16.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2888   -8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8612   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7152  -14.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716  -17.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5744   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5758   -8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716  -17.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7152  -13.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8600   -8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2902   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8572  -18.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4295  -12.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1453   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0047   -8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8572  -19.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4295  -12.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4310   -8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7192   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1428  -19.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1440  -11.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7164   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4338   -8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1428  -20.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1440  -10.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0020   -8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1482   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4283  -20.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5730   -8.4547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8586  -10.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8572   -8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5730   -9.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2861   -8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704  -10.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848  -10.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1428   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0006   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704  -11.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848   -9.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8586   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4283   -8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558  -12.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4295   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413  -13.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
 42  1  1  6  0  0  0
  2 43  1  0  0  0  0
  2 46  1  0  0  0  0
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  3 62  1  0  0  0  0
  4 39  2  0  0  0  0
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  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
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 15 19  1  0  0  0  0
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 19 23  1  0  0  0  0
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 23 27  1  0  0  0  0
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 58 62  1  0  0  0  0
 59 61  2  0  0  0  0
 60 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334741

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,54H,4-24,26-27,29-53H2,1-3H3/b28-25-/t54-/m0/s1

> <INCHI_KEY>
YFFIQXNTTVSKJC-NZEOUKRFSA-N

> <FORMULA>
C57H108O6

> <MOLECULAR_WEIGHT>
889.4638

> <EXACT_MASS>
888.814591188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
120.40854898038937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-bis(octadecanoyloxy)propyl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.73

> <JCHEM_LOGP>
21.229638017666666

> <ALOGPS_LOGS>
-7.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366684

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
270.0129

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(octadecanoyloxy)propyl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0334741

> <GENERIC_NAME>
TG(18:1(9Z)/18:0/18:0)

$$$$